*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Au_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 79 max.ocupied.N 6 total.electron 79.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 3.700 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.70000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -4.50000 log.deri.MaxE 2.30000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2909.7642561783841 -2909.7642561783841 n= 2 l= 0 -513.9407428730929 -513.9407428730929 n= 2 l= 1 -432.5324034741799 -499.4798572411661 n= 3 l= 0 -121.2134748402869 -121.2134748402869 n= 3 l= 1 -98.5856177142695 -113.3611752329874 n= 3 l= 2 -79.2240496687373 -82.4055509366217 n= 4 l= 0 -26.1641968081755 -26.1641968081755 n= 4 l= 1 -19.0082799441541 -22.5614850262066 n= 4 l= 2 -11.6218204199005 -12.2850289740370 n= 4 l= 3 -2.8255100961360 -2.9636437588236 n= 5 l= 0 -3.8632278649986 -3.8632278649986 n= 5 l= 1 -2.0317591725177 -2.6392012435593 n= 5 l= 2 -0.2363121355921 -0.2920082028599 n= 6 l= 0 -0.2166866053358 -0.2166866053358 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11691.5557495557950 Ekin = 21553.0808120347247 EHart = 7446.1377300719896 Exc = -356.3190194430563 Eec = -47663.8488087858568 Etot = Ekin + EHart + Exc + Eec Etot = -19020.9492861221988 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 520.3174704157 520.3174704157 L=0, dif of log deris for semi local = 273.6900246469 273.6900246469 L=1, dif of log deris for all electrons = 631.3145046541 241.6443829469 L=1, dif of log deris for semi local = 659.7474029289 27.8194574958 L=2, dif of log deris for all electrons = 0.2821062841 0.2085279459 L=2, dif of log deris for semi local = 0.6196496734 0.3714448822 L=3, dif of log deris for all electrons = 7.2135305378 23.1003887895 L=3, dif of log deris for semi local = 56910.1717553711 13218.5317308826 *********************************************************** ** Core electron densities for PCC ** ***********************************************************